FROM DESCRIPTION:
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1. GENERAL DESCRIPTION 
  Def2-bases form a system of segmented contracted basis sets for the 
  elements H-Rn for different levels of flexibility/accuracy. The 
  respective basis set types are named def2-SV(P) to def2-QZVPP. These 
  basis sets are designed to give similar errors all accross the 
  periodic table for a given basis set type. They were tested for a set 
  of ca. 300 molecules representing nearly each element in nearly all 
  of its common oxidation states. These basis sets were derived from 
  previous Karlsruhe bases ("def-SV(P)", etc.) in many cases.
  Details of developent and coordinates of test compounds are given in
  [1] F. Weigend, R. Ahlrichs, Phys.Chem.Chem.Phys., 2005, 7, 3297?3305.
  Basis for this work are preceding treatments:
  [2] A. Schaefer, H. Horn, R. Ahlrichs, 
      J. Chem. Phys., 1992, 97(4), 2571?2577.
  [3] A. Schaefer, C. Huber, R. Ahlrichs, 
      J. Chem. Phys., 1994, 100(8), 5829?5835.
  [4] K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs, 
      Theor. Chem. Acc., 1997, 97, 119?124.
  [5] F. Weigend, F. Furche, R. Ahlrichs,
      J. Chem. Phys. ,2003, 119(24), 12753?12762.
  For the elements beyond Krypton def2-bases are designed to be used 
  with ECPs:
  Y-Cd(ecp-28), Hf-Hg(ecp-46):
  [6] D. Andrae,U. Haeussermann, M.Dolg, H.Stoll, H.Preuss, 
      Theor.Chim.Acta, 1990, 77, 123?141.
  In-Sb(ecp-28), Tl-Bi(ecp-46):
  [7] B. Metz, H. Stoll, M. Dolg, 
      J. Chem. Phys., 2000, 113, 2563?2569.
  Te-Xe(ecp-28), Po-Rn(ecp-46):
  [8]K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, 
     J. Chem. Phys., 2003, 119, 11113?11123.
  Rb(ecp-28), Cs(ecp-46):
  [9] T.Leininger, A.Nicklass, W.Kuechle, H.Stoll, M.Dolg, A.Bergner, 
      Chem. Phys. Lett., 1996, 255, 274?280.
  Sr(ecp-28), Ba(ecp-46):
  [10] M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, 
       J. Chem. Phys., 1991, 94, 1360?1366.
2. RECOMMENDATIONS:
  A) How to use
     Summarizing the results of ref.1 we may roughly give the 
     following scheme:
   ____________________________________________________________________ 
  |                                                                    |
  |Accuracy:   - exploratory - qualitative - quantitative  -  cbs-limit|
  |                                                                    |  
  |Typical errors*           30            10          3        1      |
  |                                                                    |
  | HF                          SVP             TZVPP       QZVPP      |
  | DFT                         SV(P)           TZVP        QZVP       |
  | MP2              SVP         TZVPP       QZVPP                     |
  |                                                                    |
  |                                                                    |
  |*:atomization energy per atom kJ/mol                                |
  |____________________________________________________________________|
   B) How to quote
     Use of def2-bases requires citation of ref.1 and in case of ECPs 
     that of the respective reference. Further citation of ref.2-5 is 
     recommended. Thus:
               H-He    Y-Cd     Rb,Cs  Sr,Ba  Li,Mg  In-Sb  Te-Xe
               B-Ne    La-Hg                  K,Ca   Tl-Bi  Po-Rn
               Al-Ar                       
               Sc-Kr                       
     SV(P)/P   1,(2)   1,6,(4)  1,9    1,10   1       1,7    1,8 
     TZVP/PP   1,(3)   1,6,(4)  1,9    1,10   1       1,7    1,8
     QZVP/PP   1,(5)   1,6      1,9    1,10   1,(5)   1,7    1,8
3. AVAILABILITY
  def2-basis sets in original form can be retrieved from
  http://www.ipc.uni-karlsruhe.de/tch/tch1/index.html
  in formats TURBOMOLE, GAUSSIAN, DALTON and MOLPRO.
4. MOST RELEVANT DATA/RESULTS OF REFERENCE 1 (FOR CONVENIENCE):
  A)Numbers of contraction basis functions (for representative 
    elements, slight deviations within a period):
    def2- QZVPP    QZVP   TZVPP TZVP  SVP SV(P) 
          spdfg    spdfg  spdfg spdf  spdf spd
    H     4321     4321   321   31    21   2   
    N     74321    74321  5321  5321  321  321
    P     96421    96421  5531  5521  431  431
    As (11)7441 (11)7421  6541  6541  543  543
    Sb    76441    76441  6532  6532  442  442
    Bi    76441    76441  6532  6532  442  442
    Mn (11)6542 (11)6531  65421 6441  5321 532
    Tc    75442    75431  64321 6431  5321 532
    Re    75442    75431  64321 6431  6321 632
    Li    6421     6421   531   53    32   32 
    Na    9542     9531   543   543   421  421
    K  (11)643  (11)641   643   643   532  532
    Rb    7543     7541   6431  643   532  532
    Cs    6533     6531   5331  533   532  532
    Be    7421     7421   531   531   32   32 
    Mg    9552     9541   543   543   431  431
    Ca (11)643  (11)641   653   653   532  532
    Sr    7543     7541   6431  643   432  432
    Ba    7533     7531   6431  6431  432  432
  B) Accuracy: 
     Differences in atomization energies per atom, in kJ/mol:
     a) def-QZVPP to limit (typically): HF,DFT<1, MP2:ca.5
     b) smaller def2-bases vs. def2-QZVPP by statistical evaluation 
        all over the test set, see below; "avg":average, 
	"sig":standard deviation.
                   HF       DFT(BP86)      MP2
                 avg sig    avg sig     avg sig
    def2-SV(P)  -150 159    -60 102    -387 163
    def2-SVP     -92 108    -21  91    -312 156
    def2-TZVP    -38  35    -27  22    -119  52
    def2-TZVPP   -21  23    -11  18     -96  43
    def2-QZVP     -2   6     -1   4      -3  14
  C) Compounds included in the test set:
    BaF, BaF2, BaH2, BaO, BaS, Be2F4, Be2H4, Be4, BeC2H6, BeF2O2H4, 
    BeH2, BeS, CaCl2, CaF2, CaH2, CsF, CsH, CsO, K2S, K3P, KBr, KCl, 
    KF, KH, KI, Li2, Li2O, Li4C4H12, Li4Cl4, Li4H4, Li8, LiBH4, LiCl, 
    LiF, LiH, LiSLi, Mg4, MgCl2, MgF, MgF2, MgH2, Na2O, Na2S, Na3N, 
    Na3P, NaCl, NaF, NaH, PLi3, RbF, RbH, RbO, SrF, SrF2, SrH2, SrO, 
    SrS, 
    B2H6, B3N3H6, B4H4, BF3, BH3, BH3CO, BH3NH3, C2H2, C2H3N, C2H4, 
    C2H6, C4H4, C6H6, CF4, CH2O, CH2O2, CH3N, CH3OH, CH4, CO, CO2, F2, 
    H2, H2CO3, H2O, H2O2, HCN, HF, HNC, HNO, HNO2, HNO3, N2, N2H2, 
    N2H4, N4, NF3, NH3, NH4F, OF2, Al2O3, Al2S3, AlCl3, AlF3, AlH3, 
    AlN, CS2, Cl2, ClF, ClF3, H2SO4, H3PO4, HCP, HCl, HSH, HSSH, P2, 
    PF3, PF5, PH3, S2, S5, SF2, SF4, SF6, SiCl4, SiF4, SiH4, SiO2, 
    SiS2, As4 , As4S4, AsCl3, AsCl6, AsH3, Br2, BrCl, BrO4, GaCl, 
    GaCl3, GaF, GaF2, GaH3, GaO, GeCl4, GeF3, GeF4, GeH4, GeO, GeO2, 
    HBr, HCBr3, Se8, SeH2, SeO, SeO2, I2, ICl, IH, IO4, InCl, InCl3, 
    InH, InH3, InO, SbCl6, SbF, SbF3, SbH3, SbO2, SnF3, SnH4, SnO, SnO2,
    TeF3, TeH2, TeO, TeO2, XeF2, XeF4, XeOF4, BiCl6, BiF, BiF3, BiH3, 
    BiO2, PbF3, PbH4, PbO, PbO2, TlCl, TlCl3, TlH, TlH3, TlO, 
    CoCl3, CoF2, CoF3, Cr(CO)6, CrCl3, CrF3, CrO3, Cu2, Cu2O, Cu2S, 
    CuCN, CuCl, CuF, CuH, Fe(CO)5, FeF2, FeF3, FeO, Ferrocene, MnF2, 
    MnO, MnO2, MnO3F, MnO4, MnS, Ni(CO)4, NiCl2, NiF2, NiF3, NiO,
    NiS, ScCl3, ScF3, ScH3, ScO, Ti(CO)4, TiCl4, TiF3, TiF4, TiH4, TiO, 
    TiO2, TiS2, VH5, VO, VOF3, ZnCl2, ZnF2, ZnH2, ZnMe2, Ag2, AgCl, 
    CdF2, CdMe2, Mo(CO)6, MoF3, MoH, MoO2, MoO3, NbF3, NbO, NbO2, NbO2F,
    Pd(CO)4, PdF, PdO2, RhF, RhF4, RhF6, RhO, Ru(CO)5, RuF, RuO, RuO2, 
    RuO4, Tc2O7, TcO, TcO3F, YF, YF3, YO, ZrF, ZrF3, ZrO, ZrO2, Au2, 
    Au3, AuCl, AuCl3, HfF, HfF3, HfO, HfO2, Hg2Cl2, HgF2, HgMe2, IrF6, 
    Os(CO)5, OsO2, OsO3, OsO4, OsOF5, Pt(CO)4, PtO, PtO2, ReH, ReO, 
    ReO2, ReO3, ReO3F, TaF, TaF3, TaO2F, W(CO)6, WF3, WH, WO, WO2, WO3.
FROM REFERENCE:
----------------
Elements                             References
--------                             ----------
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence
quality for H to Rn Design and assessment of accuracy 7, 3297 (2005).


